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Chemical Physics Letters, Vol.663, 145-149, 2016
Structure and internal dynamics of n-propyl acetate studied by microwave spectroscopy and quantum chemistry
The gas phase structure of n-propyl acetate was determined using molecular beam Fourier transform microwave spectroscopy from 2 to 40 GHz supplemented by quantum chemical calculations. The experimental spectrum revealed only one conformer with trans configuration and C-1 symmetry. Torsional splittings occurred for each rotational transition due to the internal rotation of the acetyl methyl group with a barrier height of approximately 100 cm(-1). The NAM and BELGI-C-1 codes were applied to reproduce the spectrum within the measurement accuracy. This investigation on n-propyl acetate has accomplished our studies on saturated linear aliphatic acetates CH3COOCnH2n+1 (n = 1-6). (C) 2016 Elsevier B.V. All rights reserved.
Keywords:Rotational spectroscopy;Internal rotation;Large amplitude motion;Conformational landscape;Ab initio calculations